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Compound Detail

CHEMBL569863

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COc1cc([C@@H](C)N[C@H](C)c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569863
Phase Preclinical
Structure Type MOL
InChI Key DCKITMWASKRPTH-HUUCEWRRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
5.31
ALogP
4
HBA
1
HBD
39.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N3O
MW 389.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Extracellular calcium-sensing receptor
CHEMBL1878
 EC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Extracellular calcium-sensing receptor EC50 = 70.0 nM 7.16 Activity at human CaSR expressed in HEK293 cells assessed as calcium release by ... 19835382

Literature References

PubMed DOI Target Context # Activities
19835382 10.1021/jm9012278 Extracellular calcium-sensing receptor 1

Data from ChEMBL 36 via Core Engine